Crystal structure of the coordination polymer [Cu2(S-mal)2(bpy)2(H2O)]·2.5H2O

Journal of Structural Chemistry - In the interaction of basic copper carbonate with optically pure malic acid and 4,4′-bipyridine [Cu2(S-mal)2(bpy)2(H2O)]·2.5H2O (1) is obtained. The...     

Synthesis, crystal structures, and properties of [Ca(H2O)2(Dmf@CB[6])(Bdc)] · DMF · 4H2O and [Ca(H2O)3(Dmf@CB[6])]Cl2 · 2H2O

Complexes [Ca(H₂O)₂(Dmf@CB[6])(Bdc)] · DMF · 4H₂O (I) and [Ca(H₂O)₃(Dmf@CB[6])]Cl₂ · 2H₂O (II) are synthesized by the heating (95°C) of a mixture of calcium chloride and cucurbit[6]uril (CB[6]) in a mixture of dimethylformamide (DMF) and water with the addition of terephthalic acid (H₂Bdc) in the case of complex I or triethylamine for complex II. The compounds are characterized by X-ray diffraction analysis, IR spectroscopy, and thermogravimetric and elemental analyses. The luminescence spectra are also recorded. According to the X-ray diffraction data, the calcium atom is coordinated by the oxygen atoms of the cucurbit[6]uril molecule, water molecules, and terephthalate anion (for I). The internal cavity of the cavitand is occupied by DMF.     

Synthesis and Crystal Structure of [Ni(H2O)6][Ni(H2O)2(C4H2O4)]·4H2O

Reaction of a freshly prepared Ni(OH)_{2?2 x} (CO₃) _x ·yH₂O with maleic acid in H₂O at room temperature afforded [Ni(H₂O)₆][Ni(H₂O)₂(C₄H₂O₄)]·4H₂O, which consists of [Ni(H₂O)₆]²⁺ cations, [Ni(H₂O)₂(C₄H₂O₄)]^2? anions and lattice H₂O molecules. Ni atoms in cations are octahedrally coordinated and Ni atoms in anions are each octahedrally coordinated by bidentate chelating maleato ligands and two water molecules at trans positions. Cations and anions are interlinked by hydrogen bonds to form 1D chains, which are hexagonally arranged and connected by the lattice water molecules. When heated in a flowing argon stream, the compound decomposes, with complete dehydration being followed by dissociation of nickel maleate into NiO and maleic anhydride.     

The thermal dehydration and decomposition of Ba[Cu(C2O4)2(H2O)]·5H2O

The thermal behaviour of Ba[Cu(C₂O₄)₂(H₂O)]·5H₂O in N₂ and in O₂ has been examined using thermogravimetry (TG) and differential scanning calorimetry (DSC). The dehydration starts at relatively low temperatures (about 80°C), but continues until the onset of the decomposition (about 280°C). The decomposition takes place in two major stages (onsets 280 and 390°C). The mass of the intermediate after the first stage corresponded to the formation of barium oxalate and copper metal and, after the second stage, to the formation of barium carbonate and copper metal. The enthalpy for the dehydration was found to be 311±30 kJ mol^–1 (or 52±5 kJ (mol of H₂O)^–1). The overall enthalpy change for the decomposition of Ba[Cu(C₂O₄)₂] in N₂ was estimated from the combined area of the peaks of the DSC curve as –347 kJ mol^–1. The kinetics of the thermal dehydration and decomposition were studied using isothermal TG. The dehydration was strongly deceleratory and the -time curves could be described by the three dimensional diffusion (D3) model. The values of the activation energy and the pre-exponential factor for the dehydration were 125±4 kJ mol^–1 and (1.38±0.08)×10¹⁵ min^–1, respectively. The decomposition was complex, consisting of at least two concurrent processes. The decomposition was analysed in terms of two overlapping deceleratory processes. One process was fast and could be described by the contracting-geometry model withn=5. The other process was slow and could also be described by the contracting-geometry model, but withn=2.The values ofE _a andA were 206±23 kJ mol^–1 and (2.2±0.5)×10¹⁹ min^–1, respectively, for the fast process, and 259±37 kJ mol^–1 and (6.3±1.8)×10²³ min^–1, respectively, for the slow process.Dedicated to Prof. Menachem Steinberg on the occasion of his 65th birthday     

Crystal Structure of Calcium [Aqua(Nitrilotriacetatocobaltate(II)] Tetrahydrate,Ca[Co(Nta)(H2O)]2· 4H2O

Crystals of Ca[Co^II(Nta)]₂· 6H₂O (I), where Nta^3–is a nitrilotriacetate ion, were synthesized and studied using X-ray diffraction analysis. They were found to be monoclinic: a= 6.991(1), b= 10.031(1), c= 16.238(3) Å, = 98.50(1)°, V= 1126.2(3) ų, space group P2₁/n, Z= 2, R ₁= 0.0241, wR ₂= 0.0636, GOOF = 1.050 (for 3132 reflections with I> 2(I)). Structure Iis composed of {[Co(Nta)(H₂O)]^–}₁anion chains united by Ca²⁺cations into a three-dimensional framework. The coordination polyhedra of Co and Ca atoms are distorted octahedra. The Co(II) atom environment includes atoms N(1), O(1), O(3), and O(5) of one Nta^3–ligand, a carbonyl O(2)" atom of the neighboring anion fragment, and an O(w1) atom of the water molecule. The shortest bond is formed by the Co atom with the bridging O(2)" atom in trans-position relative to atom N(1). The Co–O(2)" distance (2.029 Å) is noticeably shorter than the other bond lengths, Co–O(Nta) (2.069–2.103 Å), Co–O(w1), and Co–N(1) (2.155 and 2.177 Å, respectively). Cations Ca²⁺are located in the inversion centers and involve in their coordination atoms O(4), O(6), O(w2), and the oxygen atoms symmetrically bond to them and arranged at 2.271(1), 2.420(1), and 2.351(2) Å, respectively. The structural formula of the title compound is {Ca(H₂O)₂[Co(Nta)(H₂O)]₂}₃· 2H₂O.     

Syntheses and structures of seven-coordinate K3[Cd(Dtpa)], K2[Cd(H2O)4][Cd(Edta)(H2O)]2 · 2H2O, and Na2[Cd(H2O)4][Cd(Edta)(H2O)]2 · 2H2O complexes

The title complexes, K₃[Cd(Dtpa)] (H₅Dtpa = diethylenetriamine-N,N,N,N′,N′-pentaacetic acid, (I)), K₂[Cd(H₂O)₄][Cd(Edta)(H₂O)]₂ · 2H₂O (H₄Edta = ethylenediamine-N,N,N′,N′-tetraacetic acid, (II)), and Na₂[Cd(H₂O)₄][Cd(Edta)(H₂O)]₂ · 2H₂O (III), were prepared, and their compositions and structures were determined by elemental analyses, IR spectra, and single-crystal X-ray diffraction techniques, respectively. In complex I, the Cd is seven-coordinated by one Dtpa ligand yielding a pseudo-monocapped trigonal prism conformation, and the complex crystallizes in the triclinic crystal system with the Pi space group. The crystal data are as follows: a = 8.7300(17), b = 9.1200(18), c = 15.110(3) Å, α = 95.52(3)°, β = 96.59(3)°, γ = 99.63(3)°, V = 1170.0(4) ų, Z = 2, ρ = 1.754 g/cm³, μ = 1.519 mm^?1, F(000) = 616, R = 0.0644 and wR = 0.1712 for 3842 observed reflections with I ≥ 2σ(I). For complex II, in the [Cd(Edta)(H₂O)]^2? complex anion the Cd²⁺ ion is seven-coordinated by one Edta ligand and one water molecule, yielding a pseudo-pentagonal bipyramid conformation. In the [Cd(H₂O)₄]²⁺ cation, the bridged Cd is six-coordinated, yielding an almost standard octahedral conformation. The complex crystallizes in the monoclinic system with P2₁/n space group. The crystal data are as follows: a = 9.098(3), b = 16.442(6), c = 12.023(4) Å, β = 91.053(6)°, V = 1798.3(12) ų, Z = 2, ρ = 2.098 g/cm³, μ = 2.086 mm^?1, F(000) =1124, R = 0.0406 and wR = 0.1152 for 3680 observed reflections with I ≥ 2σ(I). In complex III, the conformations of Cd²⁺ ions are similar to those of the potassium salt complex, and the complex also crystallizes in the monoclinic crystal system with the P2₁/n space group. The crystal data are as follows: a = 9.134(7), b = 16.500(13), c = 12.075(10) Å, β = 91.054(12)°, V = 1820(2) ų, Z = 2, ρ = 2.015 g/cm³, μ = 1.856 mm^?1, F(000) = 1092, R = 0.0363 and wR = 0.0879 for 3707 observed reflections with I ≥ 2σ(I).     

Thermochemical study of [Sm(C7H5O3)2·(C4H6NO2S)]·2H2O

The product from reaction of samarium chloride hexahydrate with salicylic acid and Thioproline, [Sm(C₇H₅O₃)₂·(C₄H₆NO₂S)]·2H₂O, was synthesized and characterized by IR, elemental analysis, molar conductance, and thermogravimetric analysis. The standard molar enthalpies of solution of [SmCl₃·6H₂O(s)], [2C₇H₆O₃(s)], [C₄H₇NO₂S(s)] and [Sm(C₇H₅O₃)₂·(C₄H₇NO₂S)·H₂O(s)] in a mixed solvent of absolute ethyl alcohol, dimethyl sulfoxide(DMSO) and 3 mol L^?1 HCl were determined by calorimetry to be Δ_s H _m ^Φ [SmCl₃ δ6H₂O (s), 298.15 K]= ?46.68±0.15 kJ mol^?1 Δ_s H _m ^Φ [2C₇H₆O₃ (s), 298.15 K]= 25.19±0.02 kJ mol^?1, Δ_s H _m ^Φ [C₄H₇NO₂S (s), 298.15 K]=16.20±0.17 kJ mol^?1 and Δ_s H _m ^Φ [Sm(C₇H₅O₃)₂·(C₄H₆NO₂S)]·2H₂O (s), 298.15 K]= ?81.24±0.67 kJ mol^?1. The enthalpy change of the reaction (1) $$ SmCl_3 \cdot 6H_2 O(s) + 2C_7 H_6 O_3 (s) + C_4 H_7 NO_2 S(s) = Sm(C_7 H_5 O_3 )_2 \cdot (C_4 H_6 NO_2 S) \cdot 2H_2 O(s) + 3HCl(g) + 4H_2 O(1) $$ was determined to be Δ_s H _m ^Φ =123.45±0.71 kJ mol^?1. From date in the literature, through Hess’ law, the standard molar enthalpy of formation of Sm(C₇H₅O₃)₂(C₄H₆NO₂S)δ2H₂O(s) was estimated to be Δ_s H _m ^Φ [Sm(C₇H₅O₃)₂·(C₄H₆NO₂S)]·2H₂O(s), 298.15 K]= ?2912.03±3.10 kJ mol^?1.     

Synthesis and Crystal Structure of [Zn(FcCOO)2(2,2′-bipy)(H2O)]2·H2O

A novel complex [Zn(FcCOO)2(2,2′-bipy)(H2O)]2·H2O (Fc = (η5-C5H5)Fe(η5-C5H4), 2,2′-bipy = 2,2′-bipyridine) has been synthesized and characterized by elemental analysis, IR and X-ray diffraction. It crystallizes in monoclinic system, space group P21/c with a = 6.8187(4), b = 21.7155(13), c = 19.7411(12) (A), α = 90, β = 97.7420(10), γ = 90°, C64H58Fe4Zn2N4O11, Mr = 1413.28, V = 2896.4(3) (A)3, Dc = 1.620 g/cm3, Z = 2, F(000) = 1444, μ(MoKα) = 1.857 mm-1, R = 0.0523 and wR = 0.0982 for 3219 observed reflections (I ＞ 2σ(I)). Structural analysis shows that the zinc atom is coordinated with three oxygen atoms from two ferrocenemonocarboxylates and one water molecule together with two nitrogen atoms from 2,2′-bipyridine, giving a distorted square-pyramidal coordination geometry. The complex molecules are linked to form an infinite one-dimensional chain by both intermolecular hydrogen bonds and π-π stacking interactions of the bipyridine rings.     

Synthesis and Crystal Structure of [Zn(FcCOO)2(2,2′-bipy)(H2O)]2·H2O

A novel complex [Zn(FcCOO)2(2,2′-bipy)(H2O)]2·H2O (Fc = (η5-C5H5)Fe(η5-C5H4), 2,2′-bipy = 2,2′-bipyridine) has been synthesized and characterized by elemental analysis, IR and X-ray diffraction. It crystallizes in monoclinic system, space group P21/c with a = 6.8187(4), b = 21.7155(13), c = 19.7411(12) (A), α = 90, β = 97.7420(10), γ = 90°, C64H58Fe4Zn2N4O11, Mr = 1413.28, V = 2896.4(3) (A)3, Dc = 1.620 g/cm3, Z = 2, F(000) = 1444, μ(MoKα) = 1.857 mm-1, R = 0.0523 and wR = 0.0982 for 3219 observed reflections (I ＞ 2σ(I)). Structural analysis shows that the zinc atom is coordinated with three oxygen atoms from two ferrocenemonocarboxylates and one water molecule together with two nitrogen atoms from 2,2′-bipyridine, giving a distorted square-pyramidal coordination geometry. The complex molecules are linked to form an infinite one-dimensional chain by both intermolecular hydrogen bonds and π-π stacking interactions of the bipyridine rings.     

Syntheses and structural determination of eight-coordinate Na[YbIII(Cydta)(H2O)2] · 5H2O and [YbIII(Hegta)] · 2H2O complexes

Na[Yb^III(Cydta)(H₂O)₂] · 5H₂O (1) (H₄Cydta = trans-1,2-cyclohexanediamine-N,N,N′,N′-tetraacetic acid) and [Yb^III(Hegta)] · 2H₂O (2) (H₄egta = ethyleneglycol-bis-(2-aminoethylether)-N,N,N′,N′-tetraacetic acid) were prepared and their composition and structures were determined by elemental analyses and single-crystal X-ray diffraction techniques. Complex 1 crystallized in the triclinic crystal system with space group P 1; the Yb^III is eight-coordinate by a hexadentate Cydta and two water molecules. Complex 2 is a protonated egta complex, crystallized in the monoclinic crystal system with space group P 2 ₁ /c; Yb^III is coordinated only by the octadentate Hegta ligand. Both these complexes adopt a pseudo-square antiprismatic conformation.     

Syntheses and structural determinations of the nine-coordinate rare earth metal: Na4[DyIII(dtpa)(H2O)]2·16H2O,Na[DyIII(edta)(H2O)3]·3.25H2O and Na3[DyIII(nta)2(H2O)]·5.5H2O

Three complexes, Na₄[Dy^III(dtpa)(H₂O)]₂?·?16H₂O, Na[Dy^III(edta)(H₂O)₃]?·?3.25H₂O and Na₃[Dy^III (nta)₂(H₂O)]?·?5.5H₂O, have been synthesized in aqueous solution and characterized by FT–IR, elemental analyses, TG–DTA and single-crystal X-ray diffraction. Na₄[Dy^III(dtpa)(H₂O)]₂?·?16H₂O crystallizes in the monoclinic system with P2₁/n space group, a?=?18.158(10)?Å, b?=?14.968(9)?Å, c?=?20.769(12)?Å, β?=?108.552(9)°, V?=?5351(5)?ų, Z?=?4, M?=?1517.87?g?mol^?1, D _c?=?1.879?g?cm^?3, μ?=?2.914?mm^?1, F(000)?=?3032, and its structure is refined to R ₁(F)?=?0.0500 for 9384 observed reflections [I?>?2σ(I)]. Na[Dy^III(edta)(H₂O)₃]?·?3.25H₂O crystallizes in the orthorhombic system with Fdd2 space group, a?=?19.338(7)?Å, b?=?35.378(13)?Å, c?=?12.137(5)?Å, β?=?90°, V?=?8303(5)?ų, Z?=?16, M?=?586.31?g?mol^?1, D _c?=?1.876?g?cm^?3, μ?=?3.690?mm^?1, F(000)?=?4632, and its structure is refined to R ₁(F)?=?0.0307 for 4027 observed reflections [I?>?2σ(I)]. Na₃[Dy^III(nta)₂(H₂O)]?·?5.5H₂O crystallizes in the orthorhombic system with Pccn space group, a?=?15.964(12)?Å, b?=?19.665(15)?Å, c?=?14.552(11)?Å, β?=?90°, V?=?4568(6)?ų, Z?=?8, M?=?724.81?g?mol^?1, D _c?=?2.102?g?cm^?3, μ?=?3.422?mm^?1, F(000)?=?2848, and its structure is refined to R ₁(F)?=?0.0449 for 4033 observed reflections [I?>?2?σ(I)]. The coordination polyhedra are tricapped trigonal prism for Na₄[Dy^III(dtpa)(H₂O)]₂?·?16H₂O and Na₃[Dy^III(nta)₂(H₂O)]?·?5.5H₂O, but monocapped square antiprism for Na[Dy^III(edta)(H₂O)₃]?·?3.25H₂O. The crystal structures of these three complexes are completely different from one another. The three-dimensional geometries of three polymers are 3-D layer-shaped structure for Na₄[Dy^III(dtpa)(H₂O)]₂?·?16H₂O, 1-D zigzag type structure for Na[Dy^III(edta)(H₂O)₃]?·?3.25H₂O and a 2-D parallelogram for Na₃[Dy^III(nta)₂(H₂O)]?·?5.5H₂O. According to thermal analyses, the collapsing temperatures are 356°C for Na₄[Dy^III(dtpa)(H₂O)]₂?·?16H₂O, 371°C for Na[Dy^III(edta)(H₂O)₃]?·?3.25H₂O and 387°C for Na₃[Dy^III(nta)₂(H₂O)]?·?5.5H₂O, which indicates that their crystal structures are very stable.     

Synthesis and Crystal Structure of Complex [Pb(qina)2(DMSO)]·H2O

A novel complex [Pb(qina)2(DMSO)]·H2O was synthesized, of which qina- is the quinaldic acid radical and DMSO the dimethyl sulfoxide. Elemental analysis, IR spectra, and X-ray single-crystal diffraction were carried out to determine the composition and crystal structure. This complex belongs to monoclinic system, space group P121/n1, with a = 7.1553(17), b = 17.543(2), c = 17.306(2)(A),β = 91.671(4)°, C22H20N2O6PbS, Mr = 647.65, Z = 4, V= 2171.5(6)(A)3, Dc= 1.981g/cm3,μ = 7.908 mm-1, F(000) = 1248, -9≤h≤6, -23≤k≤ 19, -22≤l≤22, R= 0.0221 and wR =0.0488. Weak coordinate bond is formed between oxygen atom in DMSO and Pb(Ⅱ ). There are also weak interactions, such as π-π interaction, hydrogen bonds and so on, among the complex molecules.     

Copper(II) malonate coordination frameworks with amino-1,2,4-triazole: Crystal structures and magnetic properties of [Cu2(mal)2(datz)2(H2O)]·5H2O and [Cu2(mal)2(atz)2(H2O)]·3H2O

Two new malonato-bridged copper(II) complexes of the composition [Cu₂(mal)₂(datz)₂(H₂O)]·5H₂O (1) and [Cu₂(mal)₂(atz)₂(H₂O)]·3H₂O (2) (mal = malonate, atz = 4-amino-1,2,4-triazole, datz = 3,5-diamino-1,2,4-triazole) are prepared and characterized by X-ray crystal structure determination and magnetic studies. The environment of each copper atom in 1 and 2 has distorted square pyramidal and octahedral geometries. The intrachain copper-copper separation is 6.305 Å and 3.640 Å across the carboxylates and trizolates bridges respectively for complexes 1 and 2. The magnetic properties of 1 and 2 are investigated in the temperature range 2–300 K. The overall antiferromagnetic behavior is observed in both cases.     

K3[GdⅢ(nta)2(H2O)]·6H2O和(NH4)·[GdⅢ(Cydta)(H2O)2]·5H2O的合成及晶体结构

GdⅢ的配合物常被用作MRI造影剂[1,2]. GdⅢ的离子半径和电子结构分别为0.107 8 nm和高自旋f 7, 理论预测应与氨基多羧酸类配体形成稳定的九配位配合物[3～5]. 为证实理论预测并在此基础上寻找合适的可用于定向修饰的配体以及为提高GdⅢ配合物的脂溶性使其具有更好的细胞渗透性, 选择四齿配体nta和含有脂环烃的六齿配体Cydta分别合成了GdⅢ的配合物, 并测定了它们的分子结构. 结果显示, GdⅢ与nta形成九配位配合物, GdⅢ与Cydta形成八配位配合物.     

Synthesis and crystal structure of the complex [Mg(H2O)2(dmf@CB[6])(bdc)]·DMF·4H2O and the inclusion compound [dmf@CB[6]]·8H2O

The complex [Mg(H₂O)₂(dmf@CB[6])(bdc)]·DMF·4H₂O (1) and the inclusion compound [dmf@CB[6]]·8H₂O (2) were obtained from a mixture of magnesium perchlorate and water (for compound 1) or magnesium oxide and H₂SO₄ (for compound 2), and cucurbit[6]uryl (CB[6]) in the presence of N,N-dimethylformamide (DMF) with the additives of terephthalic or fumaric acid, respectively. X-ray diffraction studies showed that magnesium cation in compound 1 coordinated two oxygen atoms of the CB[6] molecule, one oxygen atom of the terephthalate anion, two molecules of water, and a DMF molecule located inside the cucurbit[6]uryl cavity. When fumaric acid was used instead of terephthalic acid under similar conditions of synthesis, no coordination of magnesium cations to cucurbit[6]uryl molecules took place, rather an inclusion compound of DMF into the macrocyclic cavitand was formed. Compounds 1 and 2 were characterized by X-ray diffraction data, IR spectroscopy, and elemental analysis.     

Syntheses and Structural Researches of Nine-coordinate K3[TbIII(nta)2(H2O)]·5.5H2O and Eight-coordinate K3[YbIII(nta)2]·5H2O

The crystal and molecular structures of K3[TbIII(nta)2(H2O)](5.5H2O (nta = nitrilotriacetic acid) and K3[YbIII(nta)2](5H2O complexes have been determined by single-crystal Xray structural analyses. Because TbIII and YbIII have different ionic radii and electronic configura- tions, they take nine- and eight-coordinate structures with two nta ligands, respectively. The crystal of K3[TbIII(nta)2(H2O)](5.5H2O belongs to orthorhombic, space group Pccn with a = 1.6374(7), b = 1.9913(8), c = 1.5068(6) nm, V = 4.913(3) nm3, Z = 8, Mr = 769.54, Dc = 2.081 g/cm3, μ= 3.476 mm-1 and F(000) = 3048. The final R and wR are 0.0432 and 0.0916 for 4961 observed reflections (I > 2.0(σI)), and 0.0814 and 0.1042 for all 21921 reflections, respectively. The [TbIII(nta)2(H2O)]3- complex anion has a nine-coordinate pseudo-monocapped square anti-prismatic structure, in which two N and six O coordinated atoms are from two nta ligands and the left ninth O atom from one water molecule. The crystal of K3[YbIII(nta)2]·5H2O is of monoclinic, space group P21/c with a = 1.5579(5), b = 0.9981(3), c = 1.5956(5) nm, β = 109.776(5), V = 2.3348(13) nm3, Z = 4, Mr = 756.62, Dc = 2.153 g/cm3, μ= 4.624 mm-1 and F(000) = 1484. The final R and wR are 0.0253 and 0.0657 for 4123 observed reflections (I > 2.0(σI)), and 0.0320 and 0.0731 for all 9414 reflections, respectively. The [YbIII(nta)2]3- complex anion has an eight-coordination structure with a distorted square antiprismatic prism, in which each nta acts as a tetradentate ligand with one N atom from the amino group and three O atoms from the carboxylic groups.     

X-ray diffraction study of K3[UO2(C2O4)2(NCS)] · 3H2O

The single crystals of K₃[UO₂(C₂O₄)₂(NCS)] · 3H₂O were studied by X-ray diffraction. The compound crystallizes in the monoclinic system, space group P2₁/n, Z = 4, a = 10.673 Å, b = 12.041 Å, c = 13.856 Å, β = 110.18°, R = 0.0290. The basic structural units of the crystals of I are the island complex groups [UO₂(C₂O₄)₂NCS]^3? corresponding to the crystal-chemical group AB⁰¹ ₂M¹ (A = UO ₂ ²⁺ , B⁰¹ = C₂O ₄ ^2? , M¹ = NCS^?) of uranyl complexes and connected into a three-dimensional framework through electrostatic interactions and through hydrogen bonds involving potassium ions and water molecules.     

Synthesis and Crystal Structure of [Cu(phen)2(SO4)(H2O)]·0.5C4H4O4·7H2O

The title compound, [Cu(phen)2(SO4)(H2O)]·0.5C4H4O4·7H2O (phen = 1,10-phe-nanthroline and C4H4O4 = fumaric acid), has been synthesized and characterized by single-crystal X-ray diffraction. The crystal is of triclinic, space group P with a = 11.4827(2), b = 11.9086(2), c = 13.77350(10)(A), α = 80.6830(10), β = 66.6480(10), γ = 64.0480(10)o, V = 1554.63(4) (A)3, Mr = 722.17, Z = 2, Dc = 1.543 g/cm3, μ = 0.845 mm-1, F(000) = 750, R = 0.0349 and wR = 0.0837 for 4754 observed reflections (I > 2σ(I)). The compound contains a six-coordinated copper(II) center, which is surround by four N atoms of two phen ligands (Cu-N distances in the range of 1.997(2)～2.225(2)(A)), one sulfate O atom (Cu-O = 2.0037(17) (A)) and one water O atom (Cu-O(5w) = 2.719(2) (A)) in a distorted octahedral geometry. Extensive hydrogen-bonding interactions are involved in water molecules, ligated sulfate anions and fumaric acid molecules. In addition, π-π interactions via aromatic nitrogen-containing ligands are also discussed. The combination of non-covalent interactions leads to the formation of a 3-D network structure.